USER MOD reduce.3.24.130724 H: found=0, std=0, add=66, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 76 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD NoAdj-H: A 2 SEC H2 : A 2 SEC N : A 1 GLY C :(H bumps) USER MOD NoAdj-H: A 2 SEC H : A 2 SEC N : A 1 GLY C :(H bumps) USER MOD NoAdj-H: A 3 SEC H2 : A 3 SEC N : A 2 SEC C :(H bumps) USER MOD NoAdj-H: A 3 SEC H : A 3 SEC N : A 2 SEC C :(H bumps) USER MOD NoAdj-H: A 8 SEC H2 : A 8 SEC N : A 7 ARG C :(H bumps) USER MOD NoAdj-H: A 8 SEC H : A 8 SEC N : A 7 ARG C :(H bumps) USER MOD NoAdj-H: A 12 SEC H2 : A 12 SEC N : A 11 ARG C :(H bumps) USER MOD NoAdj-H: A 12 SEC H : A 12 SEC N : A 11 ARG C :(H bumps) USER MOD Single : A 1 GLY N :NH3+ 176:sc= 0 (180deg=-0.0114) USER MOD Single : A 4 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -9.079 3.479 -0.780 1.00 0.00 N ATOM 2 CA GLY A 1 -9.351 2.079 -0.518 1.00 0.00 C ATOM 3 C GLY A 1 -8.475 1.164 -1.345 1.00 0.00 C ATOM 4 O GLY A 1 -8.898 0.088 -1.760 1.00 0.00 O ATOM 0 H1 GLY A 1 -9.747 4.069 -0.243 1.00 0.00 H new ATOM 0 H2 GLY A 1 -8.106 3.704 -0.488 1.00 0.00 H new ATOM 0 H3 GLY A 1 -9.188 3.670 -1.797 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -9.193 1.872 0.540 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -10.399 1.868 -0.732 1.00 0.00 H new ATOM 8 N SEC A 2 -7.235 1.577 -1.553 1.00 0.00 N ATOM 9 CA SEC A 2 -6.278 0.786 -2.300 1.00 0.00 C ATOM 10 CB SEC A 2 -5.399 1.686 -3.181 1.00 0.00 C ATOM 11 SE SEC A 2 -4.366 0.676 -4.527 1.00 0.00 SE ATOM 12 C SEC A 2 -5.448 0.024 -1.294 1.00 0.00 C ATOM 13 O SEC A 2 -4.249 0.177 -1.209 1.00 0.00 O ATOM 0 HA SEC A 2 -6.787 0.094 -2.971 1.00 0.00 H new ATOM 18 N SEC A 3 -6.121 -0.725 -0.459 1.00 0.00 N ATOM 19 CA SEC A 3 -5.453 -1.440 0.614 1.00 0.00 C ATOM 20 CB SEC A 3 -6.356 -1.415 1.832 1.00 0.00 C ATOM 21 SE SEC A 3 -5.355 -1.296 3.520 1.00 0.00 SE ATOM 22 C SEC A 3 -5.136 -2.885 0.232 1.00 0.00 C ATOM 23 O SEC A 3 -4.771 -3.697 1.076 1.00 0.00 O ATOM 0 HA SEC A 3 -4.502 -0.950 0.822 1.00 0.00 H new ATOM 28 N SER A 4 -5.307 -3.203 -1.032 1.00 0.00 N ATOM 29 CA SER A 4 -5.074 -4.563 -1.517 1.00 0.00 C ATOM 30 C SER A 4 -3.799 -4.696 -2.364 1.00 0.00 C ATOM 31 O SER A 4 -3.744 -5.516 -3.279 1.00 0.00 O ATOM 32 CB SER A 4 -6.287 -5.018 -2.329 1.00 0.00 C ATOM 33 OG SER A 4 -7.488 -4.780 -1.613 1.00 0.00 O ATOM 0 H SER A 4 -5.607 -2.544 -1.750 1.00 0.00 H new ATOM 0 HA SER A 4 -4.931 -5.198 -0.643 1.00 0.00 H new ATOM 0 HB2 SER A 4 -6.314 -4.487 -3.280 1.00 0.00 H new ATOM 0 HB3 SER A 4 -6.199 -6.080 -2.559 1.00 0.00 H new ATOM 0 HG SER A 4 -8.253 -5.076 -2.149 1.00 0.00 H new ATOM 39 N ASP A 5 -2.775 -3.915 -2.048 1.00 0.00 N ATOM 40 CA ASP A 5 -1.505 -3.978 -2.779 1.00 0.00 C ATOM 41 C ASP A 5 -0.352 -3.547 -1.875 1.00 0.00 C ATOM 42 O ASP A 5 -0.511 -2.643 -1.065 1.00 0.00 O ATOM 43 CB ASP A 5 -1.560 -3.115 -4.045 1.00 0.00 C ATOM 44 CG ASP A 5 -0.200 -2.949 -4.690 1.00 0.00 C ATOM 45 OD1 ASP A 5 0.205 -3.819 -5.487 1.00 0.00 O ATOM 46 OD2 ASP A 5 0.495 -1.968 -4.365 1.00 0.00 O ATOM 0 H ASP A 5 -2.793 -3.230 -1.293 1.00 0.00 H new ATOM 0 HA ASP A 5 -1.334 -5.010 -3.086 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -2.246 -3.568 -4.761 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -1.963 -2.133 -3.795 1.00 0.00 H new ATOM 51 N PRO A 6 0.813 -4.212 -1.977 1.00 0.00 N ATOM 52 CA PRO A 6 1.995 -3.924 -1.146 1.00 0.00 C ATOM 53 C PRO A 6 2.435 -2.452 -1.121 1.00 0.00 C ATOM 54 O PRO A 6 2.864 -1.957 -0.081 1.00 0.00 O ATOM 55 CB PRO A 6 3.103 -4.791 -1.768 1.00 0.00 C ATOM 56 CG PRO A 6 2.553 -5.281 -3.066 1.00 0.00 C ATOM 57 CD PRO A 6 1.067 -5.337 -2.887 1.00 0.00 C ATOM 0 HA PRO A 6 1.771 -4.142 -0.102 1.00 0.00 H new ATOM 0 HB2 PRO A 6 4.013 -4.211 -1.922 1.00 0.00 H new ATOM 0 HB3 PRO A 6 3.362 -5.623 -1.114 1.00 0.00 H new ATOM 0 HG2 PRO A 6 2.823 -4.611 -3.882 1.00 0.00 H new ATOM 0 HG3 PRO A 6 2.954 -6.264 -3.314 1.00 0.00 H new ATOM 0 HD2 PRO A 6 0.540 -5.220 -3.834 1.00 0.00 H new ATOM 0 HD3 PRO A 6 0.746 -6.286 -2.458 1.00 0.00 H new ATOM 65 N ARG A 7 2.340 -1.755 -2.247 1.00 0.00 N ATOM 66 CA ARG A 7 2.758 -0.343 -2.295 1.00 0.00 C ATOM 67 C ARG A 7 1.597 0.574 -1.993 1.00 0.00 C ATOM 68 O ARG A 7 1.719 1.795 -1.914 1.00 0.00 O ATOM 69 CB ARG A 7 3.343 0.025 -3.650 1.00 0.00 C ATOM 70 CG ARG A 7 2.315 0.396 -4.713 1.00 0.00 C ATOM 71 CD ARG A 7 2.707 -0.129 -6.085 1.00 0.00 C ATOM 72 NE ARG A 7 2.175 -1.468 -6.312 1.00 0.00 N ATOM 73 CZ ARG A 7 2.446 -2.226 -7.370 1.00 0.00 C ATOM 74 NH1 ARG A 7 3.299 -1.805 -8.298 1.00 0.00 N ATOM 75 NH2 ARG A 7 1.858 -3.410 -7.491 1.00 0.00 N ATOM 0 H ARG A 7 1.985 -2.128 -3.128 1.00 0.00 H new ATOM 0 HA ARG A 7 3.529 -0.217 -1.535 1.00 0.00 H new ATOM 0 HB2 ARG A 7 4.027 0.863 -3.519 1.00 0.00 H new ATOM 0 HB3 ARG A 7 3.934 -0.815 -4.015 1.00 0.00 H new ATOM 0 HG2 ARG A 7 1.342 -0.008 -4.434 1.00 0.00 H new ATOM 0 HG3 ARG A 7 2.210 1.480 -4.755 1.00 0.00 H new ATOM 0 HD2 ARG A 7 2.336 0.547 -6.855 1.00 0.00 H new ATOM 0 HD3 ARG A 7 3.793 -0.147 -6.173 1.00 0.00 H new ATOM 0 HE ARG A 7 1.547 -1.852 -5.605 1.00 0.00 H new ATOM 0 HH11 ARG A 7 3.750 -0.895 -8.201 1.00 0.00 H new ATOM 0 HH12 ARG A 7 3.503 -2.392 -9.107 1.00 0.00 H new ATOM 0 HH21 ARG A 7 1.205 -3.731 -6.776 1.00 0.00 H new ATOM 0 HH22 ARG A 7 2.059 -3.999 -8.299 1.00 0.00 H new ATOM 89 N SEC A 8 0.481 -0.044 -1.846 1.00 0.00 N ATOM 90 CA SEC A 8 -0.756 0.635 -1.569 1.00 0.00 C ATOM 91 CB SEC A 8 -1.834 0.114 -2.499 1.00 0.00 C ATOM 92 SE SEC A 8 -2.210 1.328 -4.007 1.00 0.00 SE ATOM 93 C SEC A 8 -1.134 0.446 -0.111 1.00 0.00 C ATOM 94 O SEC A 8 -1.945 1.192 0.436 1.00 0.00 O ATOM 0 HA SEC A 8 -0.642 1.705 -1.745 1.00 0.00 H new ATOM 99 N ALA A 9 -0.511 -0.542 0.524 1.00 0.00 N ATOM 100 CA ALA A 9 -0.746 -0.810 1.928 1.00 0.00 C ATOM 101 C ALA A 9 -0.272 0.392 2.715 1.00 0.00 C ATOM 102 O ALA A 9 -0.875 0.791 3.706 1.00 0.00 O ATOM 103 CB ALA A 9 -0.032 -2.078 2.366 1.00 0.00 C ATOM 0 H ALA A 9 0.161 -1.169 0.082 1.00 0.00 H new ATOM 0 HA ALA A 9 -1.808 -0.973 2.109 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -0.224 -2.257 3.424 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -0.399 -2.922 1.783 1.00 0.00 H new ATOM 0 HB3 ALA A 9 1.040 -1.965 2.206 1.00 0.00 H new ATOM 109 N TRP A 10 0.788 1.003 2.212 1.00 0.00 N ATOM 110 CA TRP A 10 1.316 2.206 2.814 1.00 0.00 C ATOM 111 C TRP A 10 0.756 3.429 2.098 1.00 0.00 C ATOM 112 O TRP A 10 1.404 4.469 1.973 1.00 0.00 O ATOM 113 CB TRP A 10 2.851 2.202 2.868 1.00 0.00 C ATOM 114 CG TRP A 10 3.608 1.749 1.644 1.00 0.00 C ATOM 115 CD1 TRP A 10 4.313 0.585 1.532 1.00 0.00 C ATOM 116 CD2 TRP A 10 3.824 2.463 0.412 1.00 0.00 C ATOM 117 NE1 TRP A 10 4.940 0.522 0.314 1.00 0.00 N ATOM 118 CE2 TRP A 10 4.657 1.659 -0.392 1.00 0.00 C ATOM 119 CE3 TRP A 10 3.394 3.691 -0.100 1.00 0.00 C ATOM 120 CZ2 TRP A 10 5.071 2.047 -1.663 1.00 0.00 C ATOM 121 CZ3 TRP A 10 3.804 4.072 -1.363 1.00 0.00 C ATOM 122 CH2 TRP A 10 4.637 3.254 -2.131 1.00 0.00 C ATOM 0 H TRP A 10 1.297 0.682 1.388 1.00 0.00 H new ATOM 0 HA TRP A 10 0.991 2.246 3.854 1.00 0.00 H new ATOM 0 HB2 TRP A 10 3.178 3.214 3.106 1.00 0.00 H new ATOM 0 HB3 TRP A 10 3.153 1.566 3.700 1.00 0.00 H new ATOM 0 HD1 TRP A 10 4.369 -0.178 2.294 1.00 0.00 H new ATOM 0 HE1 TRP A 10 5.523 -0.248 -0.013 1.00 0.00 H new ATOM 0 HE3 TRP A 10 2.750 4.333 0.484 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 5.713 1.415 -2.258 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 3.475 5.019 -1.764 1.00 0.00 H new ATOM 0 HH2 TRP A 10 4.943 3.583 -3.113 1.00 0.00 H new ATOM 133 N ARG A 11 -0.482 3.281 1.649 1.00 0.00 N ATOM 134 CA ARG A 11 -1.202 4.336 0.958 1.00 0.00 C ATOM 135 C ARG A 11 -2.618 4.439 1.532 1.00 0.00 C ATOM 136 O ARG A 11 -3.199 5.521 1.596 1.00 0.00 O ATOM 137 CB ARG A 11 -1.249 4.058 -0.548 1.00 0.00 C ATOM 138 CG ARG A 11 -1.821 5.203 -1.366 1.00 0.00 C ATOM 139 CD ARG A 11 -1.021 6.482 -1.165 1.00 0.00 C ATOM 140 NE ARG A 11 0.393 6.306 -1.501 1.00 0.00 N ATOM 141 CZ ARG A 11 1.311 7.264 -1.377 1.00 0.00 C ATOM 142 NH1 ARG A 11 0.967 8.461 -0.914 1.00 0.00 N ATOM 143 NH2 ARG A 11 2.575 7.022 -1.708 1.00 0.00 N ATOM 0 H ARG A 11 -1.017 2.419 1.756 1.00 0.00 H new ATOM 0 HA ARG A 11 -0.684 5.283 1.107 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -0.240 3.841 -0.900 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -1.847 3.164 -0.724 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -1.820 4.934 -2.422 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -2.859 5.373 -1.081 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -1.444 7.274 -1.783 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -1.109 6.805 -0.128 1.00 0.00 H new ATOM 0 HE ARG A 11 0.693 5.396 -1.851 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -0.001 8.648 -0.653 1.00 0.00 H new ATOM 0 HH12 ARG A 11 1.671 9.193 -0.820 1.00 0.00 H new ATOM 0 HH21 ARG A 11 2.844 6.102 -2.057 1.00 0.00 H new ATOM 0 HH22 ARG A 11 3.277 7.756 -1.613 1.00 0.00 H new ATOM 157 N SEC A 12 -3.157 3.294 1.953 1.00 0.00 N ATOM 158 CA SEC A 12 -4.490 3.222 2.537 1.00 0.00 C ATOM 159 CB SEC A 12 -5.073 1.822 2.318 1.00 0.00 C ATOM 160 SE SEC A 12 -3.868 0.392 2.969 1.00 0.00 SE ATOM 161 C SEC A 12 -4.435 3.511 4.037 1.00 0.00 C ATOM 162 O SEC A 12 -3.419 3.977 4.554 1.00 0.00 O ATOM 0 HA SEC A 12 -5.120 3.968 2.053 1.00 0.00 H new TER 167 SEC A 12